MMsINC Database Search


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MMsINC code: MMs02336889

Type: Neutral
Formula: C₁₄H₂₂N₅+

SMILES:

[NH2+]=C(N)c1ccc(N=NN(C)C2CCCCC2)cc1

InChI:

InChI=1/C14H21N5/c1-19(13-5-3-2-4-6-13)18-17-12-9-7-11(8-10-12)14(15)16/h7-10,13H,2-6H2,1H3,(H3,15,16)/p+1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1625 kcal/mol

Physical Properties
Molecular Weight: 260.365 g/mol	logS: -3.12632	SlogP: 1.4142	Reactive groups: 0

Topological Properties
Globularity: 0.0920473	Sterimol/B1: 3.44344	Sterimol/B2: 3.76823	Sterimol/B3: 3.859
Sterimol/B4: 5.84159	Sterimol/L: 15.2207

Surface and Volume Properties
Accessible surface: 547.803	Positive charged surface: 431.674	Negative charged surface: 116.129	Volume: 272.625
Hydrophobic surface: 422.287	Hydrophilic surface: 125.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02336890
NCID-ZINC01709238